A1EJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| N5 | C12 | doub | 1.28Å | 1.30Å | Aromatic |
| N5 | C8 | sing | 1.35Å | 1.40Å | Aromatic |
| C17 | N3 | sing | 1.47Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C12 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | sing | 1.46Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N6 | sing | 1.38Å | 1.34Å | |
| C11 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C17 | C19 | 109.2° | 109.5° |
| C20 | C17 | N3 | 109.4° | 109.5° |
| C20 | C17 | C18 | 108.2° | 109.5° |
| C17 | C20 | H7 | 109.5° | 109.5° |
| C17 | C20 | H8 | 109.5° | 109.5° |
| C17 | C20 | H9 | 109.5° | 109.5° |
| C19 | C17 | N3 | 109.6° | 109.4° |
| C19 | C17 | C18 | 108.7° | 109.5° |
| C17 | C19 | H19 | 109.5° | 109.5° |
| C17 | C19 | H20 | 109.5° | 109.4° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C15 | C14 | C13 | 116.0° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.4° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C15 | C14 | H11 | 107.8° | 109.5° |
| C15 | C14 | H12 | 107.8° | 109.5° |
| C14 | C13 | C12 | 113.1° | 109.5° |
| C14 | C13 | C16 | 110.0° | 109.5° |
| C14 | C13 | H3 | 108.3° | 109.4° |
| C13 | C14 | H11 | 107.8° | 109.4° |
| C13 | C14 | H12 | 107.8° | 109.5° |
| C12 | C13 | C16 | 108.1° | 109.5° |
| C13 | C12 | N5 | 128.8° | 124.3° |
| C13 | C12 | S1 | 115.1° | 124.2° |
| C12 | C13 | H3 | 108.8° | 109.5° |
| C16 | C13 | H3 | 108.5° | 109.5° |
| C13 | C16 | H13 | 109.5° | 109.4° |
| C13 | C16 | H14 | 109.5° | 109.5° |
| C13 | C16 | H15 | 109.5° | 109.4° |
| C12 | N5 | C8 | 111.3° | 117.9° |
| N5 | C12 | S1 | 116.1° | 111.5° |
| N5 | C8 | C7 | 126.9° | 129.6° |
| N5 | C8 | C9 | 113.4° | 111.8° |
| N3 | C17 | C18 | 111.6° | 109.4° |
| C17 | N3 | N4 | 122.8° | 125.3° |
| C17 | N3 | C3 | 127.9° | 125.3° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.4° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C12 | S1 | C9 | 88.8° | 90.9° |
| C8 | C7 | C6 | 119.8° | 120.1° |
| C7 | C8 | C9 | 119.7° | 118.6° |
| C8 | C7 | H1 | 120.1° | 120.0° |
| C7 | C6 | C5 | 124.2° | 119.8° |
| C7 | C6 | C11 | 118.6° | 120.3° |
| C6 | C7 | H1 | 120.1° | 120.0° |
| N3 | N4 | C5 | 108.8° | 109.8° |
| N4 | N3 | C3 | 109.3° | 109.5° |
| N4 | C5 | C6 | 124.5° | 126.3° |
| N4 | C5 | C4 | 108.4° | 107.4° |
| N3 | C3 | N2 | 129.6° | 134.5° |
| N3 | C3 | C4 | 106.5° | 106.9° |
| C8 | C9 | S1 | 110.5° | 107.9° |
| C8 | C9 | C10 | 120.9° | 120.5° |
| C6 | C5 | C4 | 126.9° | 126.3° |
| C5 | C6 | C11 | 117.1° | 119.9° |
| C5 | C4 | C3 | 107.0° | 106.4° |
| C5 | C4 | C1 | 135.8° | 135.0° |
| N2 | C3 | C4 | 123.9° | 118.7° |
| C3 | N2 | C2 | 112.9° | 120.6° |
| C3 | C4 | C1 | 117.2° | 118.6° |
| C6 | C11 | C10 | 122.8° | 120.2° |
| C6 | C11 | H10 | 118.6° | 119.9° |
| N2 | C2 | N1 | 129.2° | 122.7° |
| N2 | C2 | H22 | 115.4° | 118.6° |
| C4 | C1 | N1 | 118.9° | 118.3° |
| C4 | C1 | N6 | 123.0° | 120.8° |
| S1 | C9 | C10 | 128.7° | 131.5° |
| C9 | C10 | C11 | 118.2° | 120.4° |
| C9 | C10 | H2 | 120.9° | 119.8° |
| C2 | N1 | C1 | 117.8° | 121.1° |
| N1 | C2 | H22 | 115.4° | 118.7° |
| N1 | C1 | N6 | 118.1° | 120.9° |
| C1 | N6 | H23 | 109.5° | 120.0° |
| C1 | N6 | H24 | 109.5° | 120.0° |
| C11 | C10 | H2 | 120.9° | 119.8° |
| C10 | C11 | H10 | 118.6° | 119.9° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H7 | C20 | H9 | 109.5° | 109.4° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H13 | C16 | H15 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.4° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.4° |
| H23 | N6 | H24 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C17 | C19 | N3 | 119.9° | 120.0° |
| C20 | C17 | C19 | C18 | 117.9° | 120.1° |
| C20 | C17 | N3 | C18 | 119.7° | 120.0° |
| C20 | C17 | N3 | N4 | 111.5° | 119.9° |
| C20 | C17 | N3 | C3 | 67.3° | 60.0° |
| C17 | C20 | H7 | H8 | 120.0° | 120.0° |
| C17 | C20 | H7 | H9 | 120.0° | 120.1° |
| C17 | C20 | H8 | H9 | 120.0° | 120.1° |
| C20 | C17 | C18 | H16 | 180.0° | 180.0° |
| C20 | C17 | C18 | H17 | 60.0° | 60.0° |
| C20 | C17 | C18 | H18 | 60.0° | 60.0° |
| C20 | C17 | C19 | H19 | 180.0° | 60.0° |
| C20 | C17 | C19 | H20 | 60.0° | 60.1° |
| C20 | C17 | C19 | H21 | 60.0° | 180.0° |
| C19 | C17 | N3 | C18 | 120.5° | 120.0° |
| C19 | C17 | N3 | N4 | 8.2° | 0.1° |
| C19 | C17 | N3 | C3 | 173.0° | 179.9° |
| C19 | C17 | C20 | H7 | 180.0° | 180.0° |
| C19 | C17 | C20 | H8 | 60.0° | 60.1° |
| C19 | C17 | C20 | H9 | 60.0° | 60.0° |
| C19 | C17 | C18 | H16 | 61.5° | 60.0° |
| C19 | C17 | C18 | H17 | 178.5° | 60.0° |
| C19 | C17 | C18 | H18 | 58.5° | 180.0° |
| C17 | C19 | H19 | H20 | 120.0° | 120.0° |
| C17 | C19 | H19 | H21 | 120.0° | 120.0° |
| C17 | C19 | H20 | H21 | 120.0° | 119.9° |
| C15 | C14 | C13 | H11 | 121.0° | 120.0° |
| C15 | C14 | C13 | H12 | 121.0° | 120.0° |
| C15 | C14 | C13 | C12 | 155.5° | 175.0° |
| C15 | C14 | C13 | C16 | 34.5° | 65.0° |
| C15 | C14 | C13 | H3 | 83.9° | 55.0° |
| C14 | C15 | H4 | H5 | 120.0° | 120.0° |
| C14 | C15 | H4 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C14 | H11 | H12 | 117.0° | 120.0° |
| C14 | C13 | C12 | C16 | 122.1° | 120.0° |
| C14 | C13 | C12 | H3 | 120.3° | 120.0° |
| C14 | C13 | C16 | H3 | 118.3° | 120.0° |
| C14 | C13 | C12 | N5 | 87.1° | 120.0° |
| C14 | C13 | C12 | S1 | 95.2° | 60.0° |
| C13 | C14 | C15 | H4 | 180.0° | 60.0° |
| C13 | C14 | C15 | H5 | 60.0° | 60.0° |
| C13 | C14 | C15 | H6 | 60.0° | 180.0° |
| C13 | C14 | H11 | H12 | 117.0° | 120.0° |
| C14 | C13 | C16 | H13 | 180.0° | 60.0° |
| C14 | C13 | C16 | H14 | 60.0° | 180.0° |
| C14 | C13 | C16 | H15 | 60.0° | 60.0° |
| C12 | C13 | C16 | H3 | 117.8° | 120.0° |
| C13 | C12 | N5 | S1 | 177.7° | 180.0° |
| C13 | C12 | N5 | C8 | 177.6° | 180.0° |
| C13 | C12 | S1 | C9 | 177.5° | 180.0° |
| C12 | C13 | C14 | H11 | 34.5° | 55.0° |
| C12 | C13 | C14 | H12 | 83.5° | 65.0° |
| C12 | C13 | C16 | H13 | 56.0° | 60.0° |
| C12 | C13 | C16 | H14 | 176.0° | 60.0° |
| C12 | C13 | C16 | H15 | 63.9° | 180.0° |
| C16 | C13 | C12 | N5 | 150.8° | 120.0° |
| C16 | C13 | C12 | S1 | 26.9° | 60.0° |
| C16 | C13 | C14 | H11 | 86.5° | 175.0° |
| C16 | C13 | C14 | H12 | 155.4° | 55.0° |
| C13 | C16 | H13 | H14 | 120.0° | 120.0° |
| C13 | C16 | H13 | H15 | 120.0° | 119.9° |
| C13 | C16 | H14 | H15 | 120.0° | 119.9° |
| C12 | N5 | C8 | C7 | 179.5° | 180.0° |
| C12 | N5 | C8 | C9 | 0.4° | 0.0° |
| N5 | C12 | S1 | C9 | 0.5° | 0.0° |
| N5 | C12 | C13 | H3 | 33.2° | 0.0° |
| C8 | N5 | C12 | S1 | 0.1° | 0.0° |
| N5 | C8 | C7 | C9 | 179.9° | 180.0° |
| N5 | C8 | C7 | C6 | 179.3° | 180.0° |
| N5 | C8 | C9 | S1 | 0.8° | 0.0° |
| N5 | C8 | C9 | C10 | 180.0° | 179.7° |
| N5 | C8 | C7 | H1 | 0.7° | 0.0° |
| C17 | N3 | N4 | C3 | 179.0° | 179.9° |
| C17 | N3 | N4 | C5 | 178.8° | 179.9° |
| C17 | N3 | C3 | N2 | 0.5° | 0.1° |
| C17 | N3 | C3 | C4 | 179.1° | 179.9° |
| N3 | C17 | C20 | H7 | 60.0° | 60.0° |
| N3 | C17 | C20 | H8 | 60.0° | 180.0° |
| N3 | C17 | C20 | H9 | 180.0° | 60.0° |
| N3 | C17 | C18 | H16 | 59.5° | 60.0° |
| N3 | C17 | C18 | H17 | 60.4° | 180.0° |
| N3 | C17 | C18 | H18 | 179.6° | 60.0° |
| N3 | C17 | C19 | H19 | 60.1° | 60.0° |
| N3 | C17 | C19 | H20 | 179.8° | 179.9° |
| N3 | C17 | C19 | H21 | 59.9° | 60.0° |
| C18 | C17 | N3 | N4 | 128.7° | 120.0° |
| C18 | C17 | N3 | C3 | 52.4° | 60.1° |
| C18 | C17 | C20 | H7 | 61.8° | 60.0° |
| C18 | C17 | C20 | H8 | 178.2° | 60.0° |
| C18 | C17 | C20 | H9 | 58.2° | 180.0° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H18 | 120.0° | 120.1° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C18 | C17 | C19 | H19 | 62.1° | 180.0° |
| C18 | C17 | C19 | H20 | 57.9° | 60.0° |
| C18 | C17 | C19 | H21 | 177.9° | 59.9° |
| C12 | S1 | C9 | C8 | 0.7° | 0.0° |
| C12 | S1 | C9 | C10 | 179.8° | 179.7° |
| S1 | C12 | C13 | H3 | 144.5° | 180.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 177.8° | 180.0° |
| C8 | C7 | C6 | C11 | 1.4° | 0.2° |
| C7 | C8 | C9 | S1 | 179.2° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C6 | C5 | N4 | 69.6° | 135.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C5 | C11 | 176.4° | 179.8° |
| C7 | C6 | C5 | C4 | 114.6° | 45.0° |
| C7 | C6 | C11 | C10 | 1.4° | 0.2° |
| C7 | C6 | C11 | H10 | 178.6° | 179.8° |
| N3 | N4 | C5 | C6 | 176.9° | 180.0° |
| N3 | N4 | C5 | C4 | 0.5° | 0.0° |
| N4 | N3 | C3 | N2 | 179.5° | 179.9° |
| N4 | N3 | C3 | C4 | 0.1° | 0.0° |
| C5 | N4 | N3 | C3 | 0.2° | 0.0° |
| N4 | C5 | C6 | C4 | 175.8° | 179.9° |
| N4 | C5 | C4 | C3 | 0.6° | 0.0° |
| N4 | C5 | C6 | C11 | 113.9° | 44.9° |
| N4 | C5 | C4 | C1 | 179.8° | 179.9° |
| N3 | C3 | C4 | C5 | 0.4° | 0.0° |
| N3 | C3 | N2 | C4 | 179.6° | 179.9° |
| N3 | C3 | N2 | C2 | 179.9° | 180.0° |
| N3 | C3 | C4 | C1 | 179.8° | 179.9° |
| C8 | C9 | S1 | C10 | 179.1° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C8 | C7 | H1 | 179.3° | 180.0° |
| C8 | C9 | C10 | H2 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 176.9° | 179.9° |
| C6 | C5 | C4 | C1 | 3.4° | 0.1° |
| C5 | C6 | C11 | C10 | 178.1° | 180.0° |
| C5 | C6 | C7 | H1 | 2.2° | 0.0° |
| C5 | C6 | C11 | H10 | 1.9° | 0.1° |
| C5 | C4 | C3 | N2 | 179.2° | 179.9° |
| C5 | C4 | C3 | C1 | 179.7° | 179.9° |
| C4 | C5 | C6 | C11 | 61.8° | 135.2° |
| C5 | C4 | C1 | N1 | 178.9° | 180.0° |
| C5 | C4 | C1 | N6 | 0.7° | 0.1° |
| N2 | C3 | C4 | C1 | 0.5° | 0.0° |
| C3 | N2 | C2 | N1 | 0.3° | 0.0° |
| C3 | N2 | C2 | H22 | 179.7° | 180.0° |
| C4 | C3 | N2 | C2 | 0.3° | 0.0° |
| C3 | C4 | C1 | N1 | 0.7° | 0.0° |
| C3 | C4 | C1 | N6 | 179.7° | 180.0° |
| C6 | C11 | C10 | C9 | 0.7° | 0.1° |
| C6 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C6 | C7 | H1 | 178.6° | 179.8° |
| C6 | C11 | C10 | H2 | 179.3° | 179.9° |
| N2 | C2 | N1 | H22 | 180.0° | 180.0° |
| N2 | C2 | N1 | C1 | 0.5° | 0.0° |
| C4 | C1 | N1 | C2 | 0.7° | 0.0° |
| C4 | C1 | N1 | N6 | 179.7° | 179.9° |
| C4 | C1 | N6 | H23 | 179.6° | 16.1° |
| C4 | C1 | N6 | H24 | 60.3° | 164.0° |
| S1 | C9 | C10 | C11 | 179.0° | 180.0° |
| S1 | C9 | C10 | H2 | 1.0° | 0.0° |
| C9 | C10 | C11 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 179.3° | 180.0° |
| C2 | N1 | C1 | N6 | 179.6° | 180.0° |
| C1 | N1 | C2 | H22 | 179.5° | 180.0° |
| N1 | C1 | N6 | H23 | 0.0° | 164.0° |
| N1 | C1 | N6 | H24 | 120.0° | 15.9° |
| C1 | N6 | H23 | H24 | 120.0° | 179.9° |
| H2 | C10 | C11 | H10 | 0.7° | 0.0° |
| H3 | C13 | C14 | H11 | 155.2° | 65.0° |
| H3 | C13 | C14 | H12 | 37.1° | 175.0° |
| H3 | C13 | C16 | H13 | 61.8° | 180.0° |
| H3 | C13 | C16 | H14 | 58.2° | 60.0° |
| H3 | C13 | C16 | H15 | 178.3° | 60.0° |
| H4 | C15 | H5 | H6 | 119.9° | 120.0° |
| H4 | C15 | C14 | H11 | 59.0° | 180.0° |
| H4 | C15 | C14 | H12 | 59.0° | 60.0° |
| H5 | C15 | C14 | H11 | 61.0° | 60.0° |
| H5 | C15 | C14 | H12 | 179.0° | 180.0° |
| H6 | C15 | C14 | H11 | 179.0° | 60.0° |
| H6 | C15 | C14 | H12 | 61.0° | 60.0° |
| H7 | C20 | H8 | H9 | 120.0° | 119.9° |
| H13 | C16 | H14 | H15 | 119.9° | 120.0° |
| H16 | C18 | H17 | H18 | 120.0° | 119.9° |
| H19 | C19 | H20 | H21 | 120.0° | 120.0° |
